Massively parallel dual control volume grand canonical molecular dynamics with LADERA I. Gradient driven diffusion in Lennard-Jones fluids
GS Heffelfinger and DM Ford, MOLECULAR PHYSICS, 94, 659-671 (1998).
A new algorithm to enable the implementation of dual control volume grand canonical molecular dynamics (DCV-GCMD) on massively parallel (MP) architectures is presented. DCV-GCMD can be thought of as hybridization of molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) and was developed recently to make possible the simulation of gradient- driven diffusion. The method has broad application to such problems as membrane separations, drug delivery systems, diffusion in polymers and zeolites, etc. The massively parallel algorithm for the DCV-GCMD method has been implemented in a code named LADERA which employs the short range Lennard-Jones potential for pure fluids and multicomponent mixtures including bulk and confined (single pore as well as amorphous solid materials) systems. Like DCV-GCMD, LADERA's MP algorithm can be thought of as a hybridization of two different algorithms, spatial MD and spatial GCMC. The DCV-GCMD method is described fully followed by the DCV-GCMD parallel algorithm employed in LADERA. The scaling characteristics of the new MP algorithm are presented together with the results of the application of LADERA to ternary and quaternary Lennard- Jones mixtures.
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